3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C22H18BrN3O2S — CID 40996025

About 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40996025) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40996025
• Molecular Formula: C22H18BrN3O2S
• Molecular Weight: 468.38 g/mol
• Exact Mass: 467.03
• IUPAC Name: 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc(Br)c3)nc12
• InChI: InChI=1S/C22H18BrN3O2S/c1-14-8-9-18(28-2)19-20(14)29-22(25-19)26(13-15-5-4-10-24-12-15)21(27)16-6-3-7-17(23)11-16/h3-12H,13H2,1-2H3
• InChIKey: PWZTYMZPIZUMSB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.38
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40996025) is 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3cccc(Br)c3)nc12.

What is the InChIKey of 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is PWZTYMZPIZUMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-14-8-9-18(28-2)19-20(14)29-22(25-19)26(13-15-5-4-10-24-12-15)21(27)16-6-3-7-17(23)11-16/h3-12H,13H2,1-2H3.

What are the key properties of 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 468.38 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40996025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).